DUVELISIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EM04
UNII 610V23S0JI
EPA CompTox DTXSID80152697

Structure

InChI Key SJVQHLPISAIATJ-ZDUSSCGKSA-N
Smiles C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChI
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17ClN6O
Molecular Weight 416.87
AlogP 4.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 88.49
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase p110-delta subunit inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 1-400 - - 81-81
Enzyme
- 1-400 - - 81-81
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.36-980 - - 81-81
Rattus norvegicus
- 2-25 - - -

Target Conservation

Protein: PI3-kinase p110-delta subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608
Protein: PI3-kinase p110-gamma subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Organism : Homo sapiens
P48736 ENSG00000105851

Cross References

Resources Reference
ChEBI 131169
ChEMBL CHEMBL3039502
DrugBank DB11952
DrugCentral 5296
FDA SRS 610V23S0JI
Guide to Pharmacology 7795
PubChem 50905713
SureChEMBL SCHEMBL18343557
ZINC ZINC000088346058
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